! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.5384617840   0.7894870235   2.1168036828
O    1.9619406527   2.1396575590   2.3920419599
O    1.2666051163  -0.1189260158   3.2080380533
O    4.2424118790   0.9251773607  -1.0482758320
O    0.8401894742   1.9966174566  -0.5077946031
O   -5.6020586615  -0.0348617558  -1.2644389618
O   -3.3841368522  -1.4963893456   2.5416334806
N    2.6675558773   0.1606078617   1.1058769623
N    2.8994605405   0.8608146628  -2.8556228904
N    0.1181697720   0.7596836656   1.2558453158
N   -1.2783307673   1.2088323108  -0.5373590004
N   -3.4365269668   0.5890881889  -0.9044465088
N   -2.3189717930  -0.1529313535   1.0336410250
C    2.3968975112  -0.9298109219   0.2581361969
C    2.6787942719  -0.8342754340  -1.1128274740
C    3.3167881590   0.3985195436  -1.6683140116
C    1.8543165565  -2.1032909582   0.7719252739
C    2.4689343631  -1.9477631070  -1.9218201084
C    1.6109787888  -3.1825561440  -0.0611280636
C    1.9329238248  -3.1162462597  -1.4079296048
C    3.6201258608   1.9606727088  -3.4645045319
C    1.6068365184   0.5846558648  -3.4490789072
C   -0.0390428803   1.3690273262   0.0412559762
C   -2.3887817285   0.5142717204  -0.1060134872
C   -4.5176121501  -0.0710335291  -0.5133203319
C   -3.4086058139  -0.8134136076   1.4129201715
C   -4.5720336129  -0.8106273423   0.6630199434
C   -5.5798116790   0.7189730739  -2.4731167520
C   -2.1836723435  -1.5196093749   3.3096508803
H    3.2972236980   0.8599804503   0.7179518386
H    1.6489966178  -2.1915416584   1.8294282800
H    2.7324216141  -1.9029300186  -2.9708294776
H    1.1901462431  -4.0882887150   0.3548948115
H    1.7734125440  -3.9688082602  -2.0539372064
H   -0.6789473645   0.2200581331   1.6233921786
H    3.4850950270   1.9147102700  -4.5446048919
H    4.6844331010   1.8979207665  -3.2544785217
H    3.2511240303   2.9279173823  -3.1138973778
H    1.0714003325   1.5234309478  -3.6007102525
H    1.7136512071   0.0954687191  -4.4185309183
H    0.9916465117  -0.0421296046  -2.8125979108
H   -5.4588884498  -1.3453248916   0.9704508668
H   -5.3931965666   1.7766041885  -2.2862069947
H   -6.5687610226   0.6023211150  -2.9086900626
H   -4.8335708588   0.3405364939  -3.1718543536
H   -2.3992170550  -2.1422330735   4.1738307519
H   -1.9051818655  -0.5236472821   3.6559925014
H   -1.3586495967  -1.9657065616   2.7530673359
H   -1.3924662288   1.6880528817  -1.4207135433
*